N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 564115
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NC(Cn1nc(cc1C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C18H20FN3O2/c1-10-8-12(3)22(21-10)9-11(2)20-18(23)16-13(4)14-6-5-7-15(19)17(14)24-16/h5-8,11H,9H2,1-4H3,(H,20,23)
• InChIKey: PSEYBPVZRFZPRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.250888
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7569354
• LogD (pH = 7.4): 2.75986
• Log P: 2.7598975
• 摩尔折射率: 101.1617 cm^3
• 极化性: 34.431286 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.81
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4